Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50037530 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human dihydrofolate reductase done at 37 degree C in pH 7.4 with compound |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 340 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Escherichia coli) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50028408
((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL KEGG MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Thymidylate synthase
(Escherichia coli) | BDBM50028408
((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| CHEMBL KEGG MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50030819
((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...)Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028408
((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50030819
((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...)Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Escherichia coli) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.70E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.70E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.80E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.80E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Escherichia coli) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Escherichia coli) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >2.40E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50171512
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Escherichia coli) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.10E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.10E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50171511
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.70E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50171513
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.80E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50158536
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 |r| Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/TrEMBL
DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.80E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50030819
((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...)Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.20E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthetase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.30E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Escherichia coli) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.30E+5 | n/a | n/a | n/a | n/a | 7.4 | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 |
J Med Chem 48: 5329-36 (2005)
Article DOI: 10.1021/jm058213s BindingDB Entry DOI: 10.7270/Q2RV0PF5 |
More data for this Ligand-Target Pair | |